ChemSpider 2D Image | 4-Chloro-2-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]phenol | C15H10ClFN2O

4-Chloro-2-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]phenol

  • Molecular FormulaC15H10ClFN2O
  • Average mass288.704 Da
  • Monoisotopic mass288.046570 Da
  • ChemSpider ID12274310

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-Chlor-2-[5-(2-fluorphenyl)-1H-pyrazol-3-yl]phenol [German] [ACD/IUPAC Name]
4-Chloro-2-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]phenol [ACD/IUPAC Name]
4-Chloro-2-[5-(2-fluorophényl)-1H-pyrazol-3-yl]phénol [French] [ACD/IUPAC Name]
Phenol, 4-chloro-2-[5-(2-fluorophenyl)-1H-pyrazol-3-yl]- [ACD/Index Name]
187173-72-4 [RN]
4-chloro-2-(5-(2-fluorophenyl)-1H-pyrazol-3-yl)phenol
4-Chloro-2-[5-(2-fluoro-phenyl)-1H-pyrazol-3-yl]-phenol
4-chloro-2-[5-(2-fluorophenyl)pyrazol-3-yl]phenol

    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.4±0.1 g/cm3
    Boiling Point: 492.9±40.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.3 mmHg at 25°C
    Enthalpy of Vaporization: 78.9±3.0 kJ/mol
    Flash Point: 251.9±27.3 °C
    Index of Refraction: 1.645
    Molar Refractivity: 74.7±0.3 cm3
    #H bond acceptors: 3
    #H bond donors: 2
    #Freely Rotating Bonds: 2
    #Rule of 5 Violations: 0
    ACD/LogP: 4.80
    ACD/LogD (pH 5.5): 4.36
    ACD/BCF (pH 5.5): 1207.00
    ACD/KOC (pH 5.5): 5587.54
    ACD/LogD (pH 7.4): 4.29
    ACD/BCF (pH 7.4): 1034.03
    ACD/KOC (pH 7.4): 4786.80
    Polar Surface Area: 49 Å2
    Polarizability: 29.6±0.5 10-24cm3
    Surface Tension: 56.7±3.0 dyne/cm
    Molar Volume: 206.1±3.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  3.95

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  471.76  (Adapted Stein & Brown method)
    Melting Pt (deg C):  199.41  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  3.05E-010  (Modified Grain method)
    Subcooled liquid VP: 2.1E-008 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  22.92
       log Kow used: 3.95 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  40.638 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Phenols

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   1.96E-012  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  5.055E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  3.95  (KowWin est)
  Log Kaw used:  -10.096  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  14.046
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :  -0.2665
   Biowin2 (Non-Linear Model)     :   0.0000
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.0040  (months      )
   Biowin4 (Primary Survey Model) :   3.3190  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.0067
   Biowin6 (MITI Non-Linear Model):   0.0002
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model): -0.2489
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  2.8E-006 Pa (2.1E-008 mm Hg)
  Log Koa (Koawin est  ): 14.046
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  1.07 
       Octanol/air (Koa) model:  27.3 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.975 
       Mackay model           :  0.988 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  67.8161 E-12 cm3/molecule-sec
      Half-Life =     0.158 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.893 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Reaction With Nitrate Radicals May Be Important!
   Fraction sorbed to airborne particulates (phi): 0.982 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  6.143E+004
      Log Koc:  4.788 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 1.943 (BCF = 87.6)
       log Kow used: 3.95 (estimated)

 Volatilization from Water:
    Henry LC:  1.96E-012 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 5.076E+008  hours   (2.115E+007 days)
    Half-Life from Model Lake : 5.537E+009  hours   (2.307E+008 days)

 Removal In Wastewater Treatment:
    Total removal:              27.83  percent
    Total biodegradation:        0.30  percent
    Total sludge adsorption:    27.53  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       0.000516        3.78         1000       
   Water     8.58            1.44e+003    1000       
   Soil      89.1            2.88e+003    1000       
   Sediment  2.28            1.3e+004     0          
     Persistence Time: 2.9e+003 hr

    Click to predict properties on the Chemicalize site


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